ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate

C23H28N3O2+ — CID 5190269

IUPACethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C(c2cccnc2)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C23H27N3O2/c1-3-28-23(27)17-10-13-26(14-11-17)22(18-7-6-12-24-15-18)21-16(2)25-20-9-5-4-8-19(20)21/h4-9,12,15,17,22,25H,3,10-11,13-14H2,1-2H3/p+1
InChIKeyYAFFHMFPCAPMJM-UHFFFAOYSA-O
MW378.50 g/mol
LogP2.82
Rot. Bonds5

About ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate (PubChem CID 5190269) has the molecular formula C23H28N3O2+ and a molecular weight of 378.50 g/mol. Its IUPAC name is ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate
PubChem CID5190269
Molecular FormulaC23H28N3O2+
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Nameethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](C(c2cccnc2)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C23H27N3O2/c1-3-28-23(27)17-10-13-26(14-11-17)22(18-7-6-12-24-15-18)21-16(2)25-20-9-5-4-8-19(20)21/h4-9,12,15,17,22,25H,3,10-11,13-14H2,1-2H3/p+1
InChIKeyYAFFHMFPCAPMJM-UHFFFAOYSA-O
XLogP2.82
TPSA59.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate (CID 5190269) is ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](C(c2cccnc2)c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is YAFFHMFPCAPMJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O2/c1-3-28-23(27)17-10-13-26(14-11-17)22(18-7-6-12-24-15-18)21-16(2)25-20-9-5-4-8-19(20)21/h4-9,12,15,17,22,25H,3,10-11,13-14H2,1-2H3/p+1.
What are the key properties of ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 5190269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).